2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide

C26H29ClN4O2S — CID 51065449

IUPAC2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide
SMILESCCc1ccc(NC(=O)C(CC(C)C)NC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1
InChIInChI=1S/C26H29ClN4O2S/c1-4-18-10-12-20(13-11-18)29-24(32)22(14-17(2)3)30-25(33)23-21(27)15-28-26(31-23)34-16-19-8-6-5-7-9-19/h5-13,15,17,22H,4,14,16H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyQWJMZNAYLNNWPH-UHFFFAOYSA-N
MW497.06 g/mol
LogP5.77
Rot. Bonds10

About 2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide

2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide (PubChem CID 51065449) has the molecular formula C26H29ClN4O2S and a molecular weight of 497.06 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide
PubChem CID51065449
Molecular FormulaC26H29ClN4O2S
Molecular Weight497.06 g/mol
Exact Mass496.17
IUPAC Name2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide
SMILESCCc1ccc(NC(=O)C(CC(C)C)NC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1
InChIInChI=1S/C26H29ClN4O2S/c1-4-18-10-12-20(13-11-18)29-24(32)22(14-17(2)3)30-25(33)23-21(27)15-28-26(31-23)34-16-19-8-6-5-7-9-19/h5-13,15,17,22H,4,14,16H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyQWJMZNAYLNNWPH-UHFFFAOYSA-N
XLogP5.77
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

(2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid
CID 78975698
5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 51065631
ethyl 4-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]benzoate
CID 19119510
5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 52988647
5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 98209473
N-benzyl-5-chloro-2-propylsulfanylpyrimidine-4-carboxamide
CID 2237846
5-chloro-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-4-carboxylic acid
CID 16772454
5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119370
5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide
CID 38036998
5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51935037
2-[[5-chloro-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 51065004
N-[(2R)-1-anilino-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 40701331

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide (CID 51065449) is 2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide is CCc1ccc(NC(=O)C(CC(C)C)NC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide?
The InChIKey is QWJMZNAYLNNWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2S/c1-4-18-10-12-20(13-11-18)29-24(32)22(14-17(2)3)30-25(33)23-21(27)15-28-26(31-23)34-16-19-8-6-5-7-9-19/h5-13,15,17,22H,4,14,16H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of 2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide?
2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide has a molecular weight of 497.06 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-chloro-N-[1-(4-ethylanilino)-4-methyl-1-oxopentan-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 51065449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).